3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole

C25H30N2O2 — CID 70044868

IUPAC3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole
SMILESCOc1ccc(C2C=CCN(CCCCc3c[nH]c4ccccc34)C2)cc1OC
InChIInChI=1S/C25H30N2O2/c1-28-24-13-12-19(16-25(24)29-2)21-9-7-15-27(18-21)14-6-5-8-20-17-26-23-11-4-3-10-22(20)23/h3-4,7,9-13,16-17,21,26H,5-6,8,14-15,18H2,1-2H3
InChIKeyDBHFWFVVRYPGIU-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.16
Rot. Bonds8

About 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole

3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole (PubChem CID 70044868) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole
PubChem CID70044868
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole
SMILESCOc1ccc(C2C=CCN(CCCCc3c[nH]c4ccccc34)C2)cc1OC
InChIInChI=1S/C25H30N2O2/c1-28-24-13-12-19(16-25(24)29-2)21-9-7-15-27(18-21)14-6-5-8-20-17-26-23-11-4-3-10-22(20)23/h3-4,7,9-13,16-17,21,26H,5-6,8,14-15,18H2,1-2H3
InChIKeyDBHFWFVVRYPGIU-UHFFFAOYSA-N
XLogP5.16
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentyl]-1H-indole
CID 70045088
3-[4-[3-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole
CID 70044157
3-[4-(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-6-ol
CID 70044138
3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883226
3-[4-[3-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-6-carboxamide
CID 67883158
7-[4-(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 70044975
3-[[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-indole
CID 155258071
1-[4-(1H-indol-3-yl)butyl]-5-methoxy-4-piperidin-1-ylindole
CID 67713424
3-[4-(3,6-dihydro-2H-pyridin-1-yl)butyl]-5-methoxy-1H-indole
CID 22364696
methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate
CID 174284025
3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
CID 141464770
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole (CID 70044868) is 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole is COc1ccc(C2C=CCN(CCCCc3c[nH]c4ccccc34)C2)cc1OC.
What is the InChIKey of 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole?
The InChIKey is DBHFWFVVRYPGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-28-24-13-12-19(16-25(24)29-2)21-9-7-15-27(18-21)14-6-5-8-20-17-26-23-11-4-3-10-22(20)23/h3-4,7,9-13,16-17,21,26H,5-6,8,14-15,18H2,1-2H3.
What are the key properties of 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole?
3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole has a molecular weight of 390.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 70044868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).